USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 312 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 GLN : amide:sc= 0 X(o=-3,f=-3) USER MOD Set 1.2: A 9 HIS : no HE2:sc= -3.02! C(o=-3!,f=-3!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 71:sc= 1.22 USER MOD Single : A 18 HIS : no HD1:sc= -0.79 K(o=-0.79,f=-2.2!) USER MOD Single : A 19 ASN : amide:sc= -0.272 K(o=-0.27,f=-2.5!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= -0.948 (180deg=-0.948) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.115 X(o=-0.12,f=-0.23) USER MOD Single : A 30 SER OG : rot 180:sc= -0.265 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 167:sc= -0.0705 (180deg=-0.313) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -22.592 23.411 -14.825 1.00 0.00 N ATOM 2 CA ALA A 1 -21.824 22.337 -14.145 1.00 0.00 C ATOM 3 C ALA A 1 -22.654 21.685 -13.043 1.00 0.00 C ATOM 4 O ALA A 1 -22.999 22.325 -12.051 1.00 0.00 O ATOM 5 CB ALA A 1 -20.531 22.895 -13.570 1.00 0.00 C ATOM 0 H1 ALA A 1 -22.006 23.839 -15.570 1.00 0.00 H new ATOM 0 H2 ALA A 1 -23.451 23.008 -15.250 1.00 0.00 H new ATOM 0 H3 ALA A 1 -22.857 24.140 -14.132 1.00 0.00 H new ATOM 0 HA ALA A 1 -21.581 21.574 -14.885 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -19.979 22.096 -13.075 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -19.925 23.311 -14.375 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -20.762 23.678 -12.848 1.00 0.00 H new ATOM 13 N ILE A 2 -22.970 20.406 -13.227 1.00 0.00 N ATOM 14 CA ILE A 2 -23.760 19.667 -12.249 1.00 0.00 C ATOM 15 C ILE A 2 -22.873 18.810 -11.353 1.00 0.00 C ATOM 16 O ILE A 2 -23.331 17.841 -10.748 1.00 0.00 O ATOM 17 CB ILE A 2 -24.792 18.756 -12.938 1.00 0.00 C ATOM 18 CG1 ILE A 2 -25.528 19.519 -14.041 1.00 0.00 C ATOM 19 CG2 ILE A 2 -25.778 18.205 -11.918 1.00 0.00 C ATOM 20 CD1 ILE A 2 -24.859 19.414 -15.396 1.00 0.00 C ATOM 0 H ILE A 2 -22.691 19.861 -14.043 1.00 0.00 H new ATOM 0 HA ILE A 2 -24.279 20.408 -11.641 1.00 0.00 H new ATOM 0 HB ILE A 2 -24.265 17.918 -13.394 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -26.547 19.139 -14.117 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -25.599 20.570 -13.760 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -26.501 17.563 -12.421 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -25.240 17.627 -11.167 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -26.300 19.030 -11.434 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -25.434 19.978 -16.130 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -23.849 19.820 -15.336 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -24.812 18.368 -15.698 1.00 0.00 H new ATOM 32 N GLY A 3 -21.600 19.174 -11.275 1.00 0.00 N ATOM 33 CA GLY A 3 -20.662 18.433 -10.454 1.00 0.00 C ATOM 34 C GLY A 3 -19.960 17.336 -11.229 1.00 0.00 C ATOM 35 O GLY A 3 -18.864 17.539 -11.751 1.00 0.00 O ATOM 0 H GLY A 3 -21.199 19.972 -11.767 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -19.919 19.119 -10.046 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -21.191 17.995 -9.607 1.00 0.00 H new ATOM 39 N ASN A 4 -20.595 16.172 -11.307 1.00 0.00 N ATOM 40 CA ASN A 4 -20.026 15.038 -12.026 1.00 0.00 C ATOM 41 C ASN A 4 -21.077 13.956 -12.246 1.00 0.00 C ATOM 42 O ASN A 4 -21.160 13.364 -13.321 1.00 0.00 O ATOM 43 CB ASN A 4 -18.835 14.462 -11.256 1.00 0.00 C ATOM 44 CG ASN A 4 -17.675 14.112 -12.166 1.00 0.00 C ATOM 45 OD1 ASN A 4 -17.627 13.023 -12.739 1.00 0.00 O ATOM 46 ND2 ASN A 4 -16.730 15.035 -12.302 1.00 0.00 N ATOM 0 H ASN A 4 -21.504 15.989 -10.881 1.00 0.00 H new ATOM 0 HA ASN A 4 -19.682 15.390 -12.998 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -18.504 15.185 -10.511 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -19.152 13.570 -10.716 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -15.924 14.855 -12.900 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -16.810 15.924 -11.808 1.00 0.00 H new ATOM 53 N MET A 5 -21.878 13.703 -11.216 1.00 0.00 N ATOM 54 CA MET A 5 -22.922 12.699 -11.278 1.00 0.00 C ATOM 55 C MET A 5 -23.800 12.884 -12.514 1.00 0.00 C ATOM 56 O MET A 5 -24.206 14.001 -12.837 1.00 0.00 O ATOM 57 CB MET A 5 -23.775 12.763 -10.011 1.00 0.00 C ATOM 58 CG MET A 5 -23.930 11.423 -9.315 1.00 0.00 C ATOM 59 SD MET A 5 -24.606 10.150 -10.400 1.00 0.00 S ATOM 60 CE MET A 5 -23.748 8.698 -9.796 1.00 0.00 C ATOM 0 H MET A 5 -21.818 14.188 -10.321 1.00 0.00 H new ATOM 0 HA MET A 5 -22.449 11.719 -11.349 1.00 0.00 H new ATOM 0 HB2 MET A 5 -23.327 13.474 -9.317 1.00 0.00 H new ATOM 0 HB3 MET A 5 -24.763 13.147 -10.267 1.00 0.00 H new ATOM 0 HG2 MET A 5 -22.959 11.098 -8.941 1.00 0.00 H new ATOM 0 HG3 MET A 5 -24.582 11.541 -8.449 1.00 0.00 H new ATOM 0 HE1 MET A 5 -24.061 7.826 -10.370 1.00 0.00 H new ATOM 0 HE2 MET A 5 -22.673 8.838 -9.907 1.00 0.00 H new ATOM 0 HE3 MET A 5 -23.988 8.545 -8.744 1.00 0.00 H new ATOM 70 N GLU A 6 -24.091 11.783 -13.198 1.00 0.00 N ATOM 71 CA GLU A 6 -24.922 11.824 -14.395 1.00 0.00 C ATOM 72 C GLU A 6 -26.367 11.457 -14.066 1.00 0.00 C ATOM 73 O GLU A 6 -27.103 10.966 -14.922 1.00 0.00 O ATOM 74 CB GLU A 6 -24.367 10.875 -15.459 1.00 0.00 C ATOM 75 CG GLU A 6 -23.655 11.587 -16.599 1.00 0.00 C ATOM 76 CD GLU A 6 -23.432 10.689 -17.800 1.00 0.00 C ATOM 77 OE1 GLU A 6 -22.635 9.733 -17.686 1.00 0.00 O ATOM 78 OE2 GLU A 6 -24.055 10.938 -18.853 1.00 0.00 O ATOM 0 H GLU A 6 -23.764 10.851 -12.944 1.00 0.00 H new ATOM 0 HA GLU A 6 -24.906 12.842 -14.786 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -23.673 10.179 -14.987 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -25.185 10.282 -15.867 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -24.241 12.454 -16.903 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -22.694 11.960 -16.245 1.00 0.00 H new ATOM 85 N GLN A 7 -26.766 11.697 -12.820 1.00 0.00 N ATOM 86 CA GLN A 7 -28.120 11.392 -12.378 1.00 0.00 C ATOM 87 C GLN A 7 -28.733 12.588 -11.650 1.00 0.00 C ATOM 88 O GLN A 7 -28.022 13.376 -11.027 1.00 0.00 O ATOM 89 CB GLN A 7 -28.111 10.167 -11.461 1.00 0.00 C ATOM 90 CG GLN A 7 -29.123 9.103 -11.856 1.00 0.00 C ATOM 91 CD GLN A 7 -28.597 7.695 -11.655 1.00 0.00 C ATOM 92 OE1 GLN A 7 -28.360 6.965 -12.618 1.00 0.00 O ATOM 93 NE2 GLN A 7 -28.414 7.305 -10.400 1.00 0.00 N ATOM 0 H GLN A 7 -26.169 12.102 -12.099 1.00 0.00 H new ATOM 0 HA GLN A 7 -28.728 11.174 -13.256 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -27.114 9.727 -11.466 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -28.313 10.487 -10.439 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -30.031 9.235 -11.268 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -29.398 9.238 -12.902 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -28.623 7.943 -9.632 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -28.064 6.367 -10.203 1.00 0.00 H new ATOM 102 N PRO A 8 -30.067 12.739 -11.721 1.00 0.00 N ATOM 103 CA PRO A 8 -30.771 13.847 -11.067 1.00 0.00 C ATOM 104 C PRO A 8 -30.850 13.672 -9.555 1.00 0.00 C ATOM 105 O PRO A 8 -31.661 12.894 -9.051 1.00 0.00 O ATOM 106 CB PRO A 8 -32.167 13.785 -11.684 1.00 0.00 C ATOM 107 CG PRO A 8 -32.353 12.352 -12.045 1.00 0.00 C ATOM 108 CD PRO A 8 -30.993 11.846 -12.444 1.00 0.00 C ATOM 0 HA PRO A 8 -30.263 14.800 -11.216 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -32.928 14.118 -10.978 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -32.242 14.428 -12.561 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -32.749 11.785 -11.202 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -33.065 12.245 -12.863 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -30.852 10.804 -12.156 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -30.844 11.902 -13.522 1.00 0.00 H new ATOM 116 N HIS A 9 -30.007 14.402 -8.832 1.00 0.00 N ATOM 117 CA HIS A 9 -29.986 14.328 -7.376 1.00 0.00 C ATOM 118 C HIS A 9 -30.397 15.668 -6.758 1.00 0.00 C ATOM 119 O HIS A 9 -31.586 15.942 -6.602 1.00 0.00 O ATOM 120 CB HIS A 9 -28.596 13.902 -6.888 1.00 0.00 C ATOM 121 CG HIS A 9 -28.206 12.523 -7.323 1.00 0.00 C ATOM 122 ND1 HIS A 9 -26.969 11.974 -7.063 1.00 0.00 N ATOM 123 CD2 HIS A 9 -28.898 11.579 -8.006 1.00 0.00 C ATOM 124 CE1 HIS A 9 -26.914 10.754 -7.568 1.00 0.00 C ATOM 125 NE2 HIS A 9 -28.072 10.492 -8.145 1.00 0.00 N ATOM 0 H HIS A 9 -29.329 15.052 -9.231 1.00 0.00 H new ATOM 0 HA HIS A 9 -30.709 13.578 -7.055 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -27.857 14.613 -7.257 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -28.571 13.952 -5.799 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -26.213 12.437 -6.559 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -29.910 11.666 -8.372 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -26.067 10.086 -7.517 1.00 0.00 H new ATOM 134 N MET A 10 -29.412 16.503 -6.415 1.00 0.00 N ATOM 135 CA MET A 10 -29.680 17.814 -5.823 1.00 0.00 C ATOM 136 C MET A 10 -30.773 17.738 -4.756 1.00 0.00 C ATOM 137 O MET A 10 -31.762 18.469 -4.814 1.00 0.00 O ATOM 138 CB MET A 10 -30.082 18.811 -6.912 1.00 0.00 C ATOM 139 CG MET A 10 -28.912 19.295 -7.753 1.00 0.00 C ATOM 140 SD MET A 10 -28.988 21.064 -8.099 1.00 0.00 S ATOM 141 CE MET A 10 -27.581 21.255 -9.191 1.00 0.00 C ATOM 0 H MET A 10 -28.421 16.293 -6.538 1.00 0.00 H new ATOM 0 HA MET A 10 -28.764 18.153 -5.340 1.00 0.00 H new ATOM 0 HB2 MET A 10 -30.820 18.346 -7.565 1.00 0.00 H new ATOM 0 HB3 MET A 10 -30.565 19.670 -6.446 1.00 0.00 H new ATOM 0 HG2 MET A 10 -27.980 19.070 -7.235 1.00 0.00 H new ATOM 0 HG3 MET A 10 -28.894 18.745 -8.694 1.00 0.00 H new ATOM 0 HE1 MET A 10 -27.494 22.299 -9.493 1.00 0.00 H new ATOM 0 HE2 MET A 10 -26.673 20.951 -8.671 1.00 0.00 H new ATOM 0 HE3 MET A 10 -27.719 20.632 -10.074 1.00 0.00 H new ATOM 151 N ASP A 11 -30.586 16.853 -3.782 1.00 0.00 N ATOM 152 CA ASP A 11 -31.558 16.691 -2.706 1.00 0.00 C ATOM 153 C ASP A 11 -30.884 16.189 -1.431 1.00 0.00 C ATOM 154 O ASP A 11 -30.527 16.982 -0.558 1.00 0.00 O ATOM 155 CB ASP A 11 -32.669 15.727 -3.135 1.00 0.00 C ATOM 156 CG ASP A 11 -33.924 16.453 -3.578 1.00 0.00 C ATOM 157 OD1 ASP A 11 -33.869 17.160 -4.606 1.00 0.00 O ATOM 158 OD2 ASP A 11 -34.962 16.314 -2.898 1.00 0.00 O ATOM 0 H ASP A 11 -29.774 16.239 -3.715 1.00 0.00 H new ATOM 0 HA ASP A 11 -31.998 17.666 -2.496 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -32.308 15.100 -3.950 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -32.910 15.063 -2.305 1.00 0.00 H new ATOM 163 N SER A 12 -30.711 14.874 -1.326 1.00 0.00 N ATOM 164 CA SER A 12 -30.079 14.275 -0.153 1.00 0.00 C ATOM 165 C SER A 12 -30.150 12.752 -0.217 1.00 0.00 C ATOM 166 O SER A 12 -31.020 12.137 0.399 1.00 0.00 O ATOM 167 CB SER A 12 -30.749 14.772 1.131 1.00 0.00 C ATOM 168 OG SER A 12 -30.066 15.893 1.662 1.00 0.00 O ATOM 0 H SER A 12 -30.999 14.203 -2.038 1.00 0.00 H new ATOM 0 HA SER A 12 -29.031 14.576 -0.146 1.00 0.00 H new ATOM 0 HB2 SER A 12 -31.786 15.038 0.924 1.00 0.00 H new ATOM 0 HB3 SER A 12 -30.767 13.970 1.869 1.00 0.00 H new ATOM 0 HG SER A 12 -30.218 16.672 1.087 1.00 0.00 H new ATOM 174 N ARG A 13 -29.230 12.152 -0.962 1.00 0.00 N ATOM 175 CA ARG A 13 -29.188 10.701 -1.104 1.00 0.00 C ATOM 176 C ARG A 13 -28.020 10.112 -0.319 1.00 0.00 C ATOM 177 O ARG A 13 -28.214 9.275 0.562 1.00 0.00 O ATOM 178 CB ARG A 13 -29.080 10.314 -2.581 1.00 0.00 C ATOM 179 CG ARG A 13 -30.173 9.364 -3.042 1.00 0.00 C ATOM 180 CD ARG A 13 -31.427 10.117 -3.458 1.00 0.00 C ATOM 181 NE ARG A 13 -32.001 9.585 -4.691 1.00 0.00 N ATOM 182 CZ ARG A 13 -32.865 10.250 -5.454 1.00 0.00 C ATOM 183 NH1 ARG A 13 -33.258 11.471 -5.113 1.00 0.00 N ATOM 184 NH2 ARG A 13 -33.337 9.694 -6.560 1.00 0.00 N ATOM 0 H ARG A 13 -28.503 12.647 -1.478 1.00 0.00 H new ATOM 0 HA ARG A 13 -30.114 10.293 -0.699 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -29.116 11.218 -3.189 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -28.109 9.850 -2.757 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -29.810 8.769 -3.880 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -30.415 8.668 -2.238 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -32.166 10.059 -2.659 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -31.188 11.172 -3.595 1.00 0.00 H new ATOM 0 HE ARG A 13 -31.723 8.648 -4.985 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -32.898 11.904 -4.263 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -33.920 11.976 -5.701 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -33.038 8.756 -6.827 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -33.999 10.204 -7.145 1.00 0.00 H new ATOM 198 N ILE A 14 -26.809 10.559 -0.648 1.00 0.00 N ATOM 199 CA ILE A 14 -25.595 10.090 0.016 1.00 0.00 C ATOM 200 C ILE A 14 -25.605 8.570 0.206 1.00 0.00 C ATOM 201 O ILE A 14 -26.436 7.868 -0.370 1.00 0.00 O ATOM 202 CB ILE A 14 -25.394 10.812 1.375 1.00 0.00 C ATOM 203 CG1 ILE A 14 -23.907 11.085 1.615 1.00 0.00 C ATOM 204 CG2 ILE A 14 -25.987 10.017 2.534 1.00 0.00 C ATOM 205 CD1 ILE A 14 -23.625 12.476 2.138 1.00 0.00 C ATOM 0 H ILE A 14 -26.643 11.252 -1.378 1.00 0.00 H new ATOM 0 HA ILE A 14 -24.754 10.335 -0.632 1.00 0.00 H new ATOM 0 HB ILE A 14 -25.927 11.762 1.327 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -23.522 10.353 2.325 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -23.364 10.940 0.681 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -25.825 10.557 3.467 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -27.057 9.883 2.374 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -25.504 9.042 2.591 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -22.552 12.599 2.285 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -23.980 13.214 1.419 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -24.140 12.619 3.088 1.00 0.00 H new ATOM 217 N GLY A 15 -24.673 8.068 1.011 1.00 0.00 N ATOM 218 CA GLY A 15 -24.590 6.643 1.256 1.00 0.00 C ATOM 219 C GLY A 15 -23.554 5.959 0.389 1.00 0.00 C ATOM 220 O GLY A 15 -23.533 4.733 0.288 1.00 0.00 O ATOM 0 H GLY A 15 -23.973 8.627 1.498 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -24.349 6.473 2.305 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -25.565 6.190 1.075 1.00 0.00 H new ATOM 224 N TRP A 16 -22.691 6.748 -0.242 1.00 0.00 N ATOM 225 CA TRP A 16 -21.647 6.199 -1.100 1.00 0.00 C ATOM 226 C TRP A 16 -20.864 5.120 -0.362 1.00 0.00 C ATOM 227 O TRP A 16 -20.563 4.061 -0.914 1.00 0.00 O ATOM 228 CB TRP A 16 -20.701 7.292 -1.608 1.00 0.00 C ATOM 229 CG TRP A 16 -20.239 8.237 -0.544 1.00 0.00 C ATOM 230 CD1 TRP A 16 -20.982 9.200 0.071 1.00 0.00 C ATOM 231 CD2 TRP A 16 -18.924 8.323 0.021 1.00 0.00 C ATOM 232 NE1 TRP A 16 -20.219 9.875 0.990 1.00 0.00 N ATOM 233 CE2 TRP A 16 -18.950 9.355 0.979 1.00 0.00 C ATOM 234 CE3 TRP A 16 -17.731 7.625 -0.186 1.00 0.00 C ATOM 235 CZ2 TRP A 16 -17.828 9.706 1.726 1.00 0.00 C ATOM 236 CZ3 TRP A 16 -16.619 7.976 0.555 1.00 0.00 C ATOM 237 CH2 TRP A 16 -16.673 9.006 1.501 1.00 0.00 C ATOM 0 H TRP A 16 -22.693 7.766 -0.176 1.00 0.00 H new ATOM 0 HA TRP A 16 -22.133 5.752 -1.967 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -19.831 6.822 -2.065 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -21.204 7.860 -2.391 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -22.023 9.403 -0.136 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -20.543 10.638 1.584 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -17.679 6.826 -0.911 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -17.868 10.501 2.456 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -15.691 7.446 0.401 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -15.786 9.254 2.065 1.00 0.00 H new ATOM 248 N LEU A 17 -20.566 5.392 0.902 1.00 0.00 N ATOM 249 CA LEU A 17 -19.848 4.439 1.742 1.00 0.00 C ATOM 250 C LEU A 17 -20.718 3.216 1.992 1.00 0.00 C ATOM 251 O LEU A 17 -20.227 2.130 2.308 1.00 0.00 O ATOM 252 CB LEU A 17 -19.457 5.081 3.074 1.00 0.00 C ATOM 253 CG LEU A 17 -18.514 6.278 2.957 1.00 0.00 C ATOM 254 CD1 LEU A 17 -19.036 7.455 3.767 1.00 0.00 C ATOM 255 CD2 LEU A 17 -17.111 5.900 3.406 1.00 0.00 C ATOM 0 H LEU A 17 -20.810 6.265 1.369 1.00 0.00 H new ATOM 0 HA LEU A 17 -18.938 4.136 1.224 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -20.364 5.400 3.587 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -18.985 4.325 3.701 1.00 0.00 H new ATOM 0 HG LEU A 17 -18.470 6.577 1.910 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -18.350 8.296 3.670 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -20.019 7.744 3.396 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -19.113 7.169 4.816 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -16.454 6.765 3.315 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -17.138 5.572 4.445 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -16.734 5.091 2.780 1.00 0.00 H new ATOM 267 N HIS A 18 -22.017 3.415 1.836 1.00 0.00 N ATOM 268 CA HIS A 18 -23.006 2.377 2.022 1.00 0.00 C ATOM 269 C HIS A 18 -23.332 1.698 0.694 1.00 0.00 C ATOM 270 O HIS A 18 -24.388 1.085 0.539 1.00 0.00 O ATOM 271 CB HIS A 18 -24.258 3.000 2.616 1.00 0.00 C ATOM 272 CG HIS A 18 -24.014 3.727 3.902 1.00 0.00 C ATOM 273 ND1 HIS A 18 -23.115 4.768 4.018 1.00 0.00 N ATOM 274 CD2 HIS A 18 -24.553 3.562 5.133 1.00 0.00 C ATOM 275 CE1 HIS A 18 -23.112 5.209 5.263 1.00 0.00 C ATOM 276 NE2 HIS A 18 -23.976 4.494 5.959 1.00 0.00 N ATOM 0 H HIS A 18 -22.415 4.317 1.573 1.00 0.00 H new ATOM 0 HA HIS A 18 -22.613 1.617 2.698 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -24.687 3.693 1.892 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -24.998 2.218 2.785 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -25.299 2.832 5.413 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -22.506 6.017 5.646 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -24.182 4.615 6.951 1.00 0.00 H new ATOM 285 N ASN A 19 -22.416 1.820 -0.259 1.00 0.00 N ATOM 286 CA ASN A 19 -22.588 1.230 -1.579 1.00 0.00 C ATOM 287 C ASN A 19 -21.363 0.409 -1.957 1.00 0.00 C ATOM 288 O ASN A 19 -21.475 -0.746 -2.364 1.00 0.00 O ATOM 289 CB ASN A 19 -22.818 2.331 -2.617 1.00 0.00 C ATOM 290 CG ASN A 19 -23.854 1.949 -3.655 1.00 0.00 C ATOM 291 OD1 ASN A 19 -24.402 0.848 -3.628 1.00 0.00 O ATOM 292 ND2 ASN A 19 -24.127 2.863 -4.579 1.00 0.00 N ATOM 0 H ASN A 19 -21.539 2.327 -0.139 1.00 0.00 H new ATOM 0 HA ASN A 19 -23.457 0.572 -1.557 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -23.136 3.242 -2.110 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -21.876 2.557 -3.116 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -24.816 2.665 -5.305 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -23.648 3.763 -4.563 1.00 0.00 H new ATOM 299 N LEU A 20 -20.189 1.018 -1.811 1.00 0.00 N ATOM 300 CA LEU A 20 -18.936 0.345 -2.130 1.00 0.00 C ATOM 301 C LEU A 20 -18.675 -0.803 -1.160 1.00 0.00 C ATOM 302 O LEU A 20 -18.027 -1.788 -1.510 1.00 0.00 O ATOM 303 CB LEU A 20 -17.774 1.338 -2.091 1.00 0.00 C ATOM 304 CG LEU A 20 -17.542 2.006 -0.735 1.00 0.00 C ATOM 305 CD1 LEU A 20 -16.431 1.300 0.026 1.00 0.00 C ATOM 306 CD2 LEU A 20 -17.216 3.482 -0.913 1.00 0.00 C ATOM 0 H LEU A 20 -20.081 1.975 -1.474 1.00 0.00 H new ATOM 0 HA LEU A 20 -19.018 -0.065 -3.137 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -16.862 0.819 -2.385 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.953 2.114 -2.836 1.00 0.00 H new ATOM 0 HG LEU A 20 -18.460 1.927 -0.153 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -16.281 1.790 0.988 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -16.706 0.258 0.188 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -15.508 1.345 -0.552 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -17.054 3.939 0.063 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -16.314 3.585 -1.516 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -18.046 3.980 -1.414 1.00 0.00 H new ATOM 318 N GLY A 21 -19.186 -0.667 0.061 1.00 0.00 N ATOM 319 CA GLY A 21 -18.998 -1.702 1.060 1.00 0.00 C ATOM 320 C GLY A 21 -19.595 -3.028 0.637 1.00 0.00 C ATOM 321 O GLY A 21 -18.953 -4.072 0.752 1.00 0.00 O ATOM 0 H GLY A 21 -19.725 0.140 0.375 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -17.932 -1.831 1.250 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -19.453 -1.385 1.998 1.00 0.00 H new ATOM 325 N ASP A 22 -20.829 -2.988 0.144 1.00 0.00 N ATOM 326 CA ASP A 22 -21.515 -4.196 -0.301 1.00 0.00 C ATOM 327 C ASP A 22 -20.933 -4.693 -1.619 1.00 0.00 C ATOM 328 O ASP A 22 -20.800 -5.897 -1.836 1.00 0.00 O ATOM 329 CB ASP A 22 -23.013 -3.930 -0.459 1.00 0.00 C ATOM 330 CG ASP A 22 -23.661 -3.481 0.837 1.00 0.00 C ATOM 331 OD1 ASP A 22 -23.508 -2.295 1.198 1.00 0.00 O ATOM 332 OD2 ASP A 22 -24.320 -4.316 1.490 1.00 0.00 O ATOM 0 H ASP A 22 -21.374 -2.132 0.043 1.00 0.00 H new ATOM 0 HA ASP A 22 -21.370 -4.967 0.455 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -23.165 -3.166 -1.222 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -23.505 -4.836 -0.813 1.00 0.00 H new ATOM 337 N GLN A 23 -20.586 -3.757 -2.495 1.00 0.00 N ATOM 338 CA GLN A 23 -20.015 -4.098 -3.793 1.00 0.00 C ATOM 339 C GLN A 23 -18.669 -4.798 -3.632 1.00 0.00 C ATOM 340 O GLN A 23 -18.250 -5.563 -4.501 1.00 0.00 O ATOM 341 CB GLN A 23 -19.849 -2.839 -4.648 1.00 0.00 C ATOM 342 CG GLN A 23 -21.161 -2.283 -5.173 1.00 0.00 C ATOM 343 CD GLN A 23 -20.993 -1.527 -6.477 1.00 0.00 C ATOM 344 OE1 GLN A 23 -20.234 -0.560 -6.555 1.00 0.00 O ATOM 345 NE2 GLN A 23 -21.702 -1.966 -7.511 1.00 0.00 N ATOM 0 H GLN A 23 -20.690 -2.756 -2.330 1.00 0.00 H new ATOM 0 HA GLN A 23 -20.701 -4.782 -4.293 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -19.350 -2.072 -4.057 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -19.197 -3.066 -5.491 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -21.866 -3.102 -5.320 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -21.595 -1.619 -4.426 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -22.319 -2.771 -7.402 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -21.630 -1.498 -8.414 1.00 0.00 H new ATOM 354 N ILE A 24 -17.999 -4.537 -2.509 1.00 0.00 N ATOM 355 CA ILE A 24 -16.707 -5.139 -2.221 1.00 0.00 C ATOM 356 C ILE A 24 -15.797 -5.102 -3.451 1.00 0.00 C ATOM 357 O ILE A 24 -15.546 -6.123 -4.091 1.00 0.00 O ATOM 358 CB ILE A 24 -16.897 -6.587 -1.728 1.00 0.00 C ATOM 359 CG1 ILE A 24 -17.474 -6.587 -0.312 1.00 0.00 C ATOM 360 CG2 ILE A 24 -15.590 -7.370 -1.768 1.00 0.00 C ATOM 361 CD1 ILE A 24 -16.556 -5.960 0.714 1.00 0.00 C ATOM 0 H ILE A 24 -18.337 -3.907 -1.782 1.00 0.00 H new ATOM 0 HA ILE A 24 -16.225 -4.560 -1.433 1.00 0.00 H new ATOM 0 HB ILE A 24 -17.597 -7.081 -2.401 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -18.423 -6.050 -0.315 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -17.689 -7.614 -0.016 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -15.764 -8.386 -1.413 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -15.216 -7.402 -2.791 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -14.854 -6.883 -1.128 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -17.029 -5.995 1.695 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -15.616 -6.510 0.745 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -16.361 -4.923 0.442 1.00 0.00 H new ATOM 373 N GLY A 25 -15.314 -3.909 -3.773 1.00 0.00 N ATOM 374 CA GLY A 25 -14.442 -3.745 -4.923 1.00 0.00 C ATOM 375 C GLY A 25 -13.058 -4.326 -4.699 1.00 0.00 C ATOM 376 O GLY A 25 -12.271 -4.445 -5.638 1.00 0.00 O ATOM 0 H GLY A 25 -15.510 -3.050 -3.259 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -14.897 -4.225 -5.789 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -14.352 -2.684 -5.157 1.00 0.00 H new ATOM 380 N LYS A 26 -12.760 -4.690 -3.456 1.00 0.00 N ATOM 381 CA LYS A 26 -11.461 -5.262 -3.118 1.00 0.00 C ATOM 382 C LYS A 26 -11.498 -6.787 -3.219 1.00 0.00 C ATOM 383 O LYS A 26 -12.402 -7.427 -2.683 1.00 0.00 O ATOM 384 CB LYS A 26 -11.047 -4.838 -1.707 1.00 0.00 C ATOM 385 CG LYS A 26 -9.891 -3.850 -1.683 1.00 0.00 C ATOM 386 CD LYS A 26 -10.345 -2.467 -1.246 1.00 0.00 C ATOM 387 CE LYS A 26 -9.489 -1.377 -1.871 1.00 0.00 C ATOM 388 NZ LYS A 26 -8.218 -1.171 -1.123 1.00 0.00 N ATOM 0 H LYS A 26 -13.400 -4.599 -2.667 1.00 0.00 H new ATOM 0 HA LYS A 26 -10.726 -4.887 -3.830 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -11.905 -4.393 -1.204 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.768 -5.724 -1.137 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.118 -4.211 -1.005 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.443 -3.790 -2.675 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -11.387 -2.319 -1.528 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -10.295 -2.393 -0.160 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.263 -1.640 -2.904 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.051 -0.443 -1.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.663 -0.420 -1.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.432 -0.895 -0.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.669 -2.054 -1.121 1.00 0.00 H new ATOM 402 N PRO A 27 -10.514 -7.393 -3.909 1.00 0.00 N ATOM 403 CA PRO A 27 -10.450 -8.848 -4.071 1.00 0.00 C ATOM 404 C PRO A 27 -10.011 -9.556 -2.795 1.00 0.00 C ATOM 405 O PRO A 27 -10.521 -10.625 -2.461 1.00 0.00 O ATOM 406 CB PRO A 27 -9.406 -9.033 -5.173 1.00 0.00 C ATOM 407 CG PRO A 27 -8.519 -7.844 -5.054 1.00 0.00 C ATOM 408 CD PRO A 27 -9.394 -6.710 -4.586 1.00 0.00 C ATOM 0 HA PRO A 27 -11.424 -9.276 -4.310 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -8.847 -9.959 -5.038 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -9.873 -9.082 -6.157 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -7.712 -8.030 -4.346 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -8.055 -7.608 -6.011 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -8.860 -6.046 -3.907 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -9.741 -6.101 -5.420 1.00 0.00 H new ATOM 416 N TYR A 28 -9.062 -8.954 -2.083 1.00 0.00 N ATOM 417 CA TYR A 28 -8.556 -9.533 -0.843 1.00 0.00 C ATOM 418 C TYR A 28 -8.153 -8.443 0.145 1.00 0.00 C ATOM 419 O TYR A 28 -7.213 -8.615 0.922 1.00 0.00 O ATOM 420 CB TYR A 28 -7.360 -10.447 -1.127 1.00 0.00 C ATOM 421 CG TYR A 28 -6.446 -9.947 -2.228 1.00 0.00 C ATOM 422 CD1 TYR A 28 -6.242 -8.586 -2.429 1.00 0.00 C ATOM 423 CD2 TYR A 28 -5.787 -10.838 -3.065 1.00 0.00 C ATOM 424 CE1 TYR A 28 -5.407 -8.130 -3.432 1.00 0.00 C ATOM 425 CE2 TYR A 28 -4.951 -10.390 -4.070 1.00 0.00 C ATOM 426 CZ TYR A 28 -4.765 -9.034 -4.250 1.00 0.00 C ATOM 427 OH TYR A 28 -3.933 -8.584 -5.248 1.00 0.00 O ATOM 0 H TYR A 28 -8.629 -8.068 -2.343 1.00 0.00 H new ATOM 0 HA TYR A 28 -9.357 -10.124 -0.398 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -6.779 -10.562 -0.212 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.729 -11.436 -1.397 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.744 -7.874 -1.791 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -5.930 -11.900 -2.928 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.259 -7.070 -3.574 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -4.446 -11.097 -4.711 1.00 0.00 H new ATOM 0 HH TYR A 28 -3.559 -9.350 -5.732 1.00 0.00 H new ATOM 437 N ASN A 29 -8.869 -7.323 0.112 1.00 0.00 N ATOM 438 CA ASN A 29 -8.587 -6.204 1.005 1.00 0.00 C ATOM 439 C ASN A 29 -7.096 -5.866 1.010 1.00 0.00 C ATOM 440 O ASN A 29 -6.365 -6.255 1.919 1.00 0.00 O ATOM 441 CB ASN A 29 -9.060 -6.536 2.422 1.00 0.00 C ATOM 442 CG ASN A 29 -8.714 -5.452 3.426 1.00 0.00 C ATOM 443 OD1 ASN A 29 -7.827 -5.622 4.263 1.00 0.00 O ATOM 444 ND2 ASN A 29 -9.415 -4.326 3.346 1.00 0.00 N ATOM 0 H ASN A 29 -9.650 -7.166 -0.525 1.00 0.00 H new ATOM 0 HA ASN A 29 -9.129 -5.331 0.642 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.140 -6.686 2.414 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -8.610 -7.476 2.740 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -9.227 -3.561 3.994 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -10.141 -4.227 2.637 1.00 0.00 H new ATOM 451 N SER A 30 -6.658 -5.142 -0.014 1.00 0.00 N ATOM 452 CA SER A 30 -5.260 -4.751 -0.133 1.00 0.00 C ATOM 453 C SER A 30 -5.052 -3.328 0.389 1.00 0.00 C ATOM 454 O SER A 30 -5.517 -2.987 1.476 1.00 0.00 O ATOM 455 CB SER A 30 -4.811 -4.877 -1.594 1.00 0.00 C ATOM 456 OG SER A 30 -5.392 -3.864 -2.395 1.00 0.00 O ATOM 0 H SER A 30 -7.253 -4.814 -0.775 1.00 0.00 H new ATOM 0 HA SER A 30 -4.649 -5.417 0.476 1.00 0.00 H new ATOM 0 HB2 SER A 30 -3.724 -4.811 -1.651 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.092 -5.857 -1.981 1.00 0.00 H new ATOM 0 HG SER A 30 -5.089 -3.965 -3.321 1.00 0.00 H new ATOM 462 N SER A 31 -4.353 -2.503 -0.387 1.00 0.00 N ATOM 463 CA SER A 31 -4.082 -1.118 -0.001 1.00 0.00 C ATOM 464 C SER A 31 -2.970 -1.052 1.040 1.00 0.00 C ATOM 465 O SER A 31 -3.184 -1.358 2.213 1.00 0.00 O ATOM 466 CB SER A 31 -5.347 -0.447 0.540 1.00 0.00 C ATOM 467 OG SER A 31 -5.427 0.905 0.122 1.00 0.00 O ATOM 0 H SER A 31 -3.962 -2.770 -1.291 1.00 0.00 H new ATOM 0 HA SER A 31 -3.756 -0.582 -0.892 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.227 -0.990 0.194 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.350 -0.495 1.629 1.00 0.00 H new ATOM 0 HG SER A 31 -6.245 1.310 0.479 1.00 0.00 H new ATOM 473 N GLY A 32 -1.783 -0.648 0.600 1.00 0.00 N ATOM 474 CA GLY A 32 -0.649 -0.545 1.499 1.00 0.00 C ATOM 475 C GLY A 32 0.645 -0.265 0.762 1.00 0.00 C ATOM 476 O GLY A 32 1.691 -0.821 1.094 1.00 0.00 O ATOM 0 H GLY A 32 -1.586 -0.389 -0.367 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.832 0.250 2.222 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.550 -1.472 2.063 1.00 0.00 H new ATOM 480 N LEU A 33 0.571 0.599 -0.246 1.00 0.00 N ATOM 481 CA LEU A 33 1.742 0.953 -1.041 1.00 0.00 C ATOM 482 C LEU A 33 2.751 1.737 -0.208 1.00 0.00 C ATOM 483 O LEU A 33 2.457 2.153 0.914 1.00 0.00 O ATOM 484 CB LEU A 33 1.322 1.772 -2.263 1.00 0.00 C ATOM 485 CG LEU A 33 1.992 1.364 -3.578 1.00 0.00 C ATOM 486 CD1 LEU A 33 0.972 1.310 -4.705 1.00 0.00 C ATOM 487 CD2 LEU A 33 3.121 2.325 -3.924 1.00 0.00 C ATOM 0 H LEU A 33 -0.289 1.067 -0.532 1.00 0.00 H new ATOM 0 HA LEU A 33 2.217 0.031 -1.375 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.242 1.690 -2.383 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.543 2.822 -2.071 1.00 0.00 H new ATOM 0 HG LEU A 33 2.416 0.368 -3.452 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.468 1.018 -5.631 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.199 0.581 -4.462 1.00 0.00 H new ATOM 0 HD13 LEU A 33 0.517 2.292 -4.831 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.585 2.019 -4.862 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.721 3.333 -4.030 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.867 2.312 -3.129 1.00 0.00 H new ATOM 499 N GLY A 34 3.942 1.937 -0.765 1.00 0.00 N ATOM 500 CA GLY A 34 4.978 2.670 -0.063 1.00 0.00 C ATOM 501 C GLY A 34 6.209 1.826 0.202 1.00 0.00 C ATOM 502 O GLY A 34 6.598 1.626 1.352 1.00 0.00 O ATOM 0 H GLY A 34 4.207 1.603 -1.692 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.260 3.544 -0.649 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.581 3.036 0.884 1.00 0.00 H new ATOM 506 N GLY A 35 6.825 1.328 -0.866 1.00 0.00 N ATOM 507 CA GLY A 35 8.013 0.508 -0.721 1.00 0.00 C ATOM 508 C GLY A 35 8.237 -0.407 -1.913 1.00 0.00 C ATOM 509 O GLY A 35 7.622 -1.470 -2.002 1.00 0.00 O ATOM 0 H GLY A 35 6.522 1.478 -1.828 1.00 0.00 H new ATOM 0 HA2 GLY A 35 8.882 1.153 -0.594 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.927 -0.094 0.184 1.00 0.00 H new ATOM 513 N PRO A 36 9.119 -0.021 -2.852 1.00 0.00 N ATOM 514 CA PRO A 36 9.410 -0.829 -4.040 1.00 0.00 C ATOM 515 C PRO A 36 9.756 -2.272 -3.688 1.00 0.00 C ATOM 516 O PRO A 36 9.427 -3.198 -4.430 1.00 0.00 O ATOM 517 CB PRO A 36 10.619 -0.127 -4.661 1.00 0.00 C ATOM 518 CG PRO A 36 10.511 1.286 -4.202 1.00 0.00 C ATOM 519 CD PRO A 36 9.900 1.231 -2.829 1.00 0.00 C ATOM 0 HA PRO A 36 8.550 -0.896 -4.707 1.00 0.00 H new ATOM 0 HB2 PRO A 36 11.553 -0.581 -4.331 1.00 0.00 H new ATOM 0 HB3 PRO A 36 10.600 -0.193 -5.749 1.00 0.00 H new ATOM 0 HG2 PRO A 36 11.491 1.763 -4.174 1.00 0.00 H new ATOM 0 HG3 PRO A 36 9.891 1.871 -4.882 1.00 0.00 H new ATOM 0 HD2 PRO A 36 10.662 1.215 -2.050 1.00 0.00 H new ATOM 0 HD3 PRO A 36 9.266 2.097 -2.636 1.00 0.00 H new ATOM 527 N SER A 37 10.422 -2.457 -2.553 1.00 0.00 N ATOM 528 CA SER A 37 10.812 -3.788 -2.101 1.00 0.00 C ATOM 529 C SER A 37 9.589 -4.683 -1.930 1.00 0.00 C ATOM 530 O SER A 37 9.576 -5.829 -2.380 1.00 0.00 O ATOM 531 CB SER A 37 11.584 -3.698 -0.784 1.00 0.00 C ATOM 532 OG SER A 37 12.982 -3.659 -1.012 1.00 0.00 O ATOM 0 H SER A 37 10.703 -1.701 -1.929 1.00 0.00 H new ATOM 0 HA SER A 37 11.458 -4.228 -2.861 1.00 0.00 H new ATOM 0 HB2 SER A 37 11.277 -2.805 -0.239 1.00 0.00 H new ATOM 0 HB3 SER A 37 11.339 -4.555 -0.156 1.00 0.00 H new ATOM 0 HG SER A 37 13.452 -3.600 -0.154 1.00 0.00 H new ATOM 538 N ILE A 38 8.562 -4.153 -1.273 1.00 0.00 N ATOM 539 CA ILE A 38 7.334 -4.903 -1.042 1.00 0.00 C ATOM 540 C ILE A 38 6.598 -5.167 -2.352 1.00 0.00 C ATOM 541 O ILE A 38 6.361 -6.319 -2.724 1.00 0.00 O ATOM 542 CB ILE A 38 6.395 -4.155 -0.078 1.00 0.00 C ATOM 543 CG1 ILE A 38 7.144 -3.771 1.200 1.00 0.00 C ATOM 544 CG2 ILE A 38 5.175 -5.003 0.250 1.00 0.00 C ATOM 545 CD1 ILE A 38 7.563 -2.317 1.240 1.00 0.00 C ATOM 0 H ILE A 38 8.557 -3.207 -0.892 1.00 0.00 H new ATOM 0 HA ILE A 38 7.621 -5.854 -0.593 1.00 0.00 H new ATOM 0 HB ILE A 38 6.052 -3.243 -0.567 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.510 -3.982 2.061 1.00 0.00 H new ATOM 0 HG13 ILE A 38 8.030 -4.399 1.295 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.525 -4.456 0.932 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.631 -5.228 -0.667 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.494 -5.933 0.720 1.00 0.00 H new ATOM 0 HD11 ILE A 38 8.088 -2.115 2.173 1.00 0.00 H new ATOM 0 HD12 ILE A 38 8.223 -2.105 0.399 1.00 0.00 H new ATOM 0 HD13 ILE A 38 6.679 -1.682 1.176 1.00 0.00 H new ATOM 557 N LYS A 39 6.238 -4.095 -3.051 1.00 0.00 N ATOM 558 CA LYS A 39 5.527 -4.210 -4.320 1.00 0.00 C ATOM 559 C LYS A 39 6.196 -5.232 -5.236 1.00 0.00 C ATOM 560 O LYS A 39 5.536 -5.870 -6.056 1.00 0.00 O ATOM 561 CB LYS A 39 5.459 -2.850 -5.016 1.00 0.00 C ATOM 562 CG LYS A 39 4.549 -2.834 -6.233 1.00 0.00 C ATOM 563 CD LYS A 39 4.711 -1.551 -7.033 1.00 0.00 C ATOM 564 CE LYS A 39 3.883 -1.581 -8.307 1.00 0.00 C ATOM 565 NZ LYS A 39 2.470 -1.969 -8.043 1.00 0.00 N ATOM 0 H LYS A 39 6.427 -3.136 -2.760 1.00 0.00 H new ATOM 0 HA LYS A 39 4.515 -4.553 -4.107 1.00 0.00 H new ATOM 0 HB2 LYS A 39 5.111 -2.103 -4.303 1.00 0.00 H new ATOM 0 HB3 LYS A 39 6.464 -2.556 -5.320 1.00 0.00 H new ATOM 0 HG2 LYS A 39 4.774 -3.691 -6.868 1.00 0.00 H new ATOM 0 HG3 LYS A 39 3.512 -2.937 -5.914 1.00 0.00 H new ATOM 0 HD2 LYS A 39 4.410 -0.700 -6.422 1.00 0.00 H new ATOM 0 HD3 LYS A 39 5.762 -1.408 -7.284 1.00 0.00 H new ATOM 0 HE2 LYS A 39 3.907 -0.599 -8.779 1.00 0.00 H new ATOM 0 HE3 LYS A 39 4.327 -2.284 -9.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 1.892 -1.767 -8.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 2.424 -2.985 -7.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 2.106 -1.426 -7.234 1.00 0.00 H new ATOM 579 N ASP A 40 7.507 -5.387 -5.085 1.00 0.00 N ATOM 580 CA ASP A 40 8.261 -6.335 -5.895 1.00 0.00 C ATOM 581 C ASP A 40 8.250 -7.719 -5.257 1.00 0.00 C ATOM 582 O ASP A 40 8.370 -8.733 -5.947 1.00 0.00 O ATOM 583 CB ASP A 40 9.701 -5.854 -6.086 1.00 0.00 C ATOM 584 CG ASP A 40 9.892 -5.101 -7.387 1.00 0.00 C ATOM 585 OD1 ASP A 40 8.911 -4.503 -7.878 1.00 0.00 O ATOM 586 OD2 ASP A 40 11.024 -5.108 -7.916 1.00 0.00 O ATOM 0 H ASP A 40 8.069 -4.868 -4.410 1.00 0.00 H new ATOM 0 HA ASP A 40 7.782 -6.400 -6.872 1.00 0.00 H new ATOM 0 HB2 ASP A 40 9.979 -5.209 -5.252 1.00 0.00 H new ATOM 0 HB3 ASP A 40 10.373 -6.712 -6.064 1.00 0.00 H new ATOM 591 N LYS A 41 8.089 -7.757 -3.941 1.00 0.00 N ATOM 592 CA LYS A 41 8.043 -9.016 -3.216 1.00 0.00 C ATOM 593 C LYS A 41 6.715 -9.722 -3.470 1.00 0.00 C ATOM 594 O LYS A 41 6.583 -10.923 -3.237 1.00 0.00 O ATOM 595 CB LYS A 41 8.236 -8.774 -1.717 1.00 0.00 C ATOM 596 CG LYS A 41 9.325 -9.633 -1.096 1.00 0.00 C ATOM 597 CD LYS A 41 10.710 -9.079 -1.393 1.00 0.00 C ATOM 598 CE LYS A 41 11.667 -10.175 -1.831 1.00 0.00 C ATOM 599 NZ LYS A 41 11.855 -10.193 -3.309 1.00 0.00 N ATOM 0 H LYS A 41 7.988 -6.928 -3.355 1.00 0.00 H new ATOM 0 HA LYS A 41 8.852 -9.653 -3.572 1.00 0.00 H new ATOM 0 HB2 LYS A 41 8.478 -7.723 -1.555 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.295 -8.967 -1.202 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.177 -9.686 -0.017 1.00 0.00 H new ATOM 0 HG3 LYS A 41 9.249 -10.651 -1.479 1.00 0.00 H new ATOM 0 HD2 LYS A 41 10.640 -8.322 -2.174 1.00 0.00 H new ATOM 0 HD3 LYS A 41 11.103 -8.585 -0.505 1.00 0.00 H new ATOM 0 HE2 LYS A 41 12.632 -10.030 -1.344 1.00 0.00 H new ATOM 0 HE3 LYS A 41 11.286 -11.142 -1.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 12.515 -10.955 -3.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 10.939 -10.357 -3.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 12.243 -9.280 -3.621 1.00 0.00 H new ATOM 613 N TYR A 42 5.736 -8.962 -3.956 1.00 0.00 N ATOM 614 CA TYR A 42 4.415 -9.515 -4.250 1.00 0.00 C ATOM 615 C TYR A 42 3.837 -8.894 -5.517 1.00 0.00 C ATOM 616 O TYR A 42 3.804 -9.591 -6.554 1.00 0.00 O ATOM 617 CB TYR A 42 3.458 -9.286 -3.076 1.00 0.00 C ATOM 618 CG TYR A 42 4.129 -9.344 -1.723 1.00 0.00 C ATOM 619 CD1 TYR A 42 4.732 -8.218 -1.181 1.00 0.00 C ATOM 620 CD2 TYR A 42 4.165 -10.525 -0.992 1.00 0.00 C ATOM 621 CE1 TYR A 42 5.352 -8.265 0.051 1.00 0.00 C ATOM 622 CE2 TYR A 42 4.782 -10.580 0.245 1.00 0.00 C ATOM 623 CZ TYR A 42 5.375 -9.447 0.761 1.00 0.00 C ATOM 624 OH TYR A 42 5.991 -9.498 1.989 1.00 0.00 O ATOM 625 OXT TYR A 42 3.423 -7.717 -5.464 1.00 1.00 O ATOM 0 H TYR A 42 5.831 -7.966 -4.154 1.00 0.00 H new ATOM 0 HA TYR A 42 4.530 -10.588 -4.407 1.00 0.00 H new ATOM 0 HB2 TYR A 42 2.980 -8.313 -3.193 1.00 0.00 H new ATOM 0 HB3 TYR A 42 2.668 -10.036 -3.112 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.716 -7.289 -1.732 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.704 -11.414 -1.396 1.00 0.00 H new ATOM 0 HE1 TYR A 42 5.817 -7.379 0.458 1.00 0.00 H new ATOM 0 HE2 TYR A 42 4.799 -11.504 0.803 1.00 0.00 H new ATOM 0 HH TYR A 42 5.916 -10.404 2.355 1.00 0.00 H new TER 635 TYR A 42